Header list of 1bzg.pdb file
Complete list - b 16 2 Bytes
HEADER HORMONE 28-OCT-98 1BZG
TITLE THE SOLUTION STRUCTURE OF HUMAN PARATHYROID HORMONE-RELATED PROTEIN
TITLE 2 (1-34) IN NEAR-PHYSIOLOGICAL SOLUTION, NMR, 30 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PARATHYROID HORMONE-RELATED PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 1-34;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606
KEYWDS HUMAN PEPTIDE HORMONE, STIMULATING INTRACELLULAR CAMP FORMATION,
KEYWDS 2 SERUM CALCIUM LEVEL, HUMORAL HYPERCALCEMIA OF MALIGNANCY, SOLUTION
KEYWDS 3 STRUCTURE, PTHRP, PTH, HORMONE
EXPDTA SOLUTION NMR
NUMMDL 30
AUTHOR M.WEIDLER,U.C.MARX,G.SEIDEL,P.ROESCH
REVDAT 3 16-FEB-22 1BZG 1 REMARK
REVDAT 2 24-FEB-09 1BZG 1 VERSN
REVDAT 1 18-MAY-99 1BZG 0
JRNL AUTH M.WEIDLER,U.C.MARX,G.SEIDEL,W.SCHAFER,E.HOFFMANN,A.ESSWEIN,
JRNL AUTH 2 P.ROSCH
JRNL TITL THE STRUCTURE OF HUMAN PARATHYROID HORMONE-RELATED
JRNL TITL 2 PROTEIN(1-34) IN NEAR-PHYSIOLOGICAL SOLUTION.
JRNL REF FEBS LETT. V. 444 239 1999
JRNL REFN ISSN 0014-5793
JRNL PMID 10050767
JRNL DOI 10.1016/S0014-5793(98)01658-5
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.0
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: STRATEGY USED FOR NMR STRUCTURE
REMARK 3 CALCULATION: EXPERIMENTAL RESTRAINTS FOR THE STRUCTURE
REMARK 3 CALCULATIONS INITIALLY, FREQUENCY DEGENERATED NOESY CROSS-PEAKS
REMARK 3 WERE INCORPORATED INTO THE STRUCTURE CALCULATION AS 'AMBIGUOUS'.
REMARK 3 SUBSEQUENTLY, THE PROTON- PROTON DISTANCES IN THE CALCULATED
REMARK 3 STRUCTURES WERE DETERMINED USING THE PROGRAM BACKCALC_DB 2.0
REMARK 3 (SOFTWARE SYMBIOSE, INC., BAYREUTH, GERMANY) AND COMPARED WITH
REMARK 3 THE COMBINATIONS OF DISTANCES POSSIBLE FOR EACH FREQUENCY
REMARK 3 DEGENERATED NOESY CROSS-PEAK. IF ONLY ONE OF THE POSSIBLE
REMARK 3 DISTANCE COMBINATIONS WAS FULFILLED IN MORE THAN 50% OF THE
REMARK 3 CALCULATED STRUCTURES, THE DISTANCE INFORMATION WAS USED IN
REMARK 3 FURTHER STRUCTURE CALCULATIONS. THIS PROCEDURE WAS REPEATED
REMARK 3 SEVERAL TIMES, LEADING TO A TOTAL OF 424 INTRARESIDUAL AND 337
REMARK 3 INTERRESIDUAL NOE CONNECTIVITIES. STRUCTURES CALCULATIONS WERE
REMARK 3 PERFORMED USING A MODIFIED AB INITIO SIMULATED ANNEALING
REMARK 3 PROTOCOL (NILGES, UNPUBLISHED) WITH X-PLOR V3.840. THE
REMARK 3 CALCULATION STRATEGY INCLUDES FLOATING ASSIGNMENT OF PROCHIRAL
REMARK 3 GROUPS AND A REDUCED PRESENTATION FOR NON-BONDED INTERACTIONS
REMARK 3 FOR PART OF THE CALCULATION TO INCREASE EFFICIENCY. A MORE
REMARK 3 DETAILED DESCRIPTION OF THE PROTOCOL IS GIVEN IN KHARRAT ET AL.
REMARK 3 (EMBO J. 14 (1995) 3572-84). STRUCTURE PARAMETERS WERE EXTRACTED
REMARK 3 FROM THE STANDARD FILES PARALLHDG.PRO AND TOPALLHDG.PRO OF X-
REMARK 3 PLOR V3.840. IN EACH ROUND OF THE STRUCTURE CALCULATION 100
REMARK 3 STRUCTURES WERE CALCULATED. OF THE 100 STRUCTURES RESULTING FROM
REMARK 3 THE FINAL ROUND OF STRUCTURE CALCULATION, THOSE 30 STRUCTURES
REMARK 3 THAT SHOWED THE LOWEST TOTAL ENERGY VALUES WERE SELECTED FOR
REMARK 3 FURTHER CHARACTERIZATION.
REMARK 4
REMARK 4 1BZG COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000172156.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 277
REMARK 210 PH : 5.1
REMARK 210 IONIC STRENGTH : 550MM
REMARK 210 PRESSURE : 10E+5PA ATM
REMARK 210 SAMPLE CONTENTS : H2O/D2O (9:1)
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY; CLEAN-TOCSY; NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX600
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NDEE 2.0, X-PLOR
REMARK 210 METHOD USED : SIMULATED ANNEALING, RESTRAINED
REMARK 210 MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 30
REMARK 210 CONFORMERS, SELECTION CRITERIA : ENERGY, AGREEMENT WITH
REMARK 210 EXPERIMENTAL DATA
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: NULL
REMARK 215
REMARK 215 NMR STUDY
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
REMARK 215 THESE RECORDS ARE MEANINGLESS.
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 O PHE A 22 H HIS A 26 1.47
REMARK 500 O LYS A 13 H ILE A 15 1.50
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 1 VAL A 2 157.05 -43.58
REMARK 500 1 GLN A 6 172.52 -48.90
REMARK 500 1 LEU A 7 -69.88 69.16
REMARK 500 1 HIS A 9 45.21 -98.69
REMARK 500 1 ASP A 10 -47.11 -25.77
REMARK 500 1 LYS A 11 93.41 -43.92
REMARK 500 1 LYS A 13 -161.87 -57.09
REMARK 500 1 SER A 14 58.62 -69.37
REMARK 500 1 PHE A 23 -75.94 -18.67
REMARK 500 1 ILE A 28 57.18 -147.94
REMARK 500 1 ALA A 29 93.75 162.35
REMARK 500 1 GLU A 30 106.24 172.61
REMARK 500 1 HIS A 32 89.19 -59.55
REMARK 500 2 VAL A 2 150.96 -42.15
REMARK 500 2 GLN A 6 159.45 -45.43
REMARK 500 2 LEU A 7 -50.02 75.30
REMARK 500 2 ASP A 10 93.17 -37.25
REMARK 500 2 LYS A 13 -166.50 -55.21
REMARK 500 2 ILE A 15 -51.05 -147.44
REMARK 500 2 PHE A 23 -73.97 -22.62
REMARK 500 2 ALA A 29 150.84 175.08
REMARK 500 2 HIS A 32 107.17 -38.49
REMARK 500 3 GLN A 6 162.37 -45.32
REMARK 500 3 LEU A 7 -49.39 76.83
REMARK 500 3 LYS A 13 -156.81 -77.14
REMARK 500 3 PHE A 23 -66.43 -21.76
REMARK 500 3 ALA A 29 145.36 162.60
REMARK 500 4 VAL A 2 154.28 -42.36
REMARK 500 4 GLN A 6 32.87 -86.20
REMARK 500 4 HIS A 9 -74.41 -44.05
REMARK 500 4 LYS A 11 28.54 38.35
REMARK 500 4 LYS A 13 -152.94 -101.61
REMARK 500 4 PHE A 23 -79.59 -21.45
REMARK 500 4 ALA A 29 41.20 -151.54
REMARK 500 4 GLU A 30 82.76 159.94
REMARK 500 5 GLN A 6 172.10 -48.66
REMARK 500 5 LEU A 7 -66.96 70.95
REMARK 500 5 ASP A 10 -94.53 21.50
REMARK 500 5 LYS A 11 87.55 22.90
REMARK 500 5 LYS A 13 62.46 -66.44
REMARK 500 5 SER A 14 96.20 44.28
REMARK 500 5 ILE A 15 -39.41 -25.36
REMARK 500 5 PHE A 23 -77.32 -23.47
REMARK 500 5 ILE A 28 50.76 -100.73
REMARK 500 5 ALA A 29 86.92 165.48
REMARK 500 5 GLU A 30 50.86 -164.66
REMARK 500 5 HIS A 32 62.90 161.98
REMARK 500 6 VAL A 2 19.44 49.60
REMARK 500 6 LEU A 7 -66.73 -94.21
REMARK 500 6 HIS A 9 38.42 -88.20
REMARK 500
REMARK 500 THIS ENTRY HAS 324 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 1 ARG A 19 0.17 SIDE CHAIN
REMARK 500 1 ARG A 20 0.32 SIDE CHAIN
REMARK 500 1 ARG A 21 0.17 SIDE CHAIN
REMARK 500 2 ARG A 19 0.24 SIDE CHAIN
REMARK 500 2 ARG A 21 0.31 SIDE CHAIN
REMARK 500 3 ARG A 19 0.24 SIDE CHAIN
REMARK 500 3 ARG A 20 0.28 SIDE CHAIN
REMARK 500 3 ARG A 21 0.30 SIDE CHAIN
REMARK 500 4 ARG A 19 0.24 SIDE CHAIN
REMARK 500 4 ARG A 20 0.32 SIDE CHAIN
REMARK 500 4 ARG A 21 0.31 SIDE CHAIN
REMARK 500 5 ARG A 19 0.19 SIDE CHAIN
REMARK 500 5 ARG A 20 0.18 SIDE CHAIN
REMARK 500 5 ARG A 21 0.23 SIDE CHAIN
REMARK 500 6 ARG A 19 0.23 SIDE CHAIN
REMARK 500 6 ARG A 20 0.12 SIDE CHAIN
REMARK 500 6 ARG A 21 0.31 SIDE CHAIN
REMARK 500 7 ARG A 19 0.21 SIDE CHAIN
REMARK 500 7 ARG A 20 0.27 SIDE CHAIN
REMARK 500 7 ARG A 21 0.32 SIDE CHAIN
REMARK 500 8 ARG A 19 0.27 SIDE CHAIN
REMARK 500 8 ARG A 20 0.16 SIDE CHAIN
REMARK 500 8 ARG A 21 0.25 SIDE CHAIN
REMARK 500 9 ARG A 19 0.23 SIDE CHAIN
REMARK 500 9 ARG A 20 0.21 SIDE CHAIN
REMARK 500 9 ARG A 21 0.32 SIDE CHAIN
REMARK 500 10 ARG A 19 0.11 SIDE CHAIN
REMARK 500 10 ARG A 20 0.12 SIDE CHAIN
REMARK 500 10 ARG A 21 0.31 SIDE CHAIN
REMARK 500 11 ARG A 19 0.24 SIDE CHAIN
REMARK 500 11 ARG A 21 0.25 SIDE CHAIN
REMARK 500 12 ARG A 19 0.14 SIDE CHAIN
REMARK 500 12 ARG A 20 0.27 SIDE CHAIN
REMARK 500 12 ARG A 21 0.28 SIDE CHAIN
REMARK 500 13 ARG A 19 0.20 SIDE CHAIN
REMARK 500 13 ARG A 20 0.32 SIDE CHAIN
REMARK 500 13 ARG A 21 0.16 SIDE CHAIN
REMARK 500 14 ARG A 19 0.24 SIDE CHAIN
REMARK 500 14 ARG A 20 0.13 SIDE CHAIN
REMARK 500 14 ARG A 21 0.28 SIDE CHAIN
REMARK 500 15 ARG A 19 0.26 SIDE CHAIN
REMARK 500 15 ARG A 20 0.25 SIDE CHAIN
REMARK 500 15 ARG A 21 0.21 SIDE CHAIN
REMARK 500 16 ARG A 19 0.15 SIDE CHAIN
REMARK 500 16 ARG A 20 0.26 SIDE CHAIN
REMARK 500 16 ARG A 21 0.27 SIDE CHAIN
REMARK 500 17 ARG A 19 0.27 SIDE CHAIN
REMARK 500 17 ARG A 20 0.27 SIDE CHAIN
REMARK 500 17 ARG A 21 0.31 SIDE CHAIN
REMARK 500 18 ARG A 19 0.29 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 86 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1BZG A 1 34 UNP P12272 PTHR_HUMAN 37 70
SEQRES 1 A 34 ALA VAL SER GLU HIS GLN LEU LEU HIS ASP LYS GLY LYS
SEQRES 2 A 34 SER ILE GLN ASP LEU ARG ARG ARG PHE PHE LEU HIS HIS
SEQRES 3 A 34 LEU ILE ALA GLU ILE HIS THR ALA
HELIX 1 1 HIS A 5 LEU A 8 1 4
HELIX 2 2 GLN A 16 LEU A 27 1 12
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 1.000000 0.000000 0.000000 0.00000
SCALE2 0.000000 1.000000 0.000000 0.00000
SCALE3 0.000000 0.000000 1.000000 0.00000
MODEL 1
Complete list - b 16 2 Bytes